3-(furan-2-yl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide

C22H21N3O4S2 — CID 3518953

IUPAC3-(furan-2-yl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccco1)NC(=S)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C22H21N3O4S2/c26-21(13-10-19-7-4-16-29-19)25-22(30)24-18-8-11-20(12-9-18)31(27,28)23-15-14-17-5-2-1-3-6-17/h1-13,16,23H,14-15H2,(H2,24,25,26,30)
InChIKeyRYALMYIENALJCQ-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.33
Rot. Bonds8

About 3-(furan-2-yl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide

3-(furan-2-yl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 3518953) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-(furan-2-yl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(furan-2-yl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
PubChem CID3518953
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC Name3-(furan-2-yl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccco1)NC(=S)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C22H21N3O4S2/c26-21(13-10-19-7-4-16-29-19)25-22(30)24-18-8-11-20(12-9-18)31(27,28)23-15-14-17-5-2-1-3-6-17/h1-13,16,23H,14-15H2,(H2,24,25,26,30)
InChIKeyRYALMYIENALJCQ-UHFFFAOYSA-N
XLogP3.33
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(furan-2-yl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 5181707
(E)-3-(2-chlorophenyl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 6297348
3-(furan-2-yl)-N-(2-phenylethylcarbamothioyl)prop-2-enamide
CID 5209518
3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 3789012
(Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 25250780
N-[(4-butylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 2904238
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 3718285
3-(furan-2-yl)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 3097481
3-phenyl-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 4932903
2-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4950344
4-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5191610
4-methyl-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5191397

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(furan-2-yl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide (CID 3518953) is 3-(furan-2-yl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(furan-2-yl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(furan-2-yl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide is O=C(C=Cc1ccco1)NC(=S)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1.
What is the InChIKey of 3-(furan-2-yl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is RYALMYIENALJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c26-21(13-10-19-7-4-16-29-19)25-22(30)24-18-8-11-20(12-9-18)31(27,28)23-15-14-17-5-2-1-3-6-17/h1-13,16,23H,14-15H2,(H2,24,25,26,30).
What are the key properties of 3-(furan-2-yl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide?
3-(furan-2-yl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 455.56 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 3518953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).